9164934 -OEChem-04262401243D 56 58 0 0 0 0 0 0 0999 V2000 0.8863 -1.3933 2.1101 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7481 -1.9924 -0.1338 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8842 1.0268 0.3464 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2928 1.0906 -1.8609 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.9977 0.4556 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6586 -1.3511 -0.8839 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7019 0.5894 -0.2434 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4572 0.1746 -0.9086 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1259 -1.5158 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9088 -2.5308 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -0.1796 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0792 -2.6665 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7021 -0.3913 -1.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1877 -1.2994 0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5716 -0.8457 1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8575 -0.8789 -0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 0.4618 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6063 0.4286 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0234 -1.1177 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9869 0.9170 -0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4931 0.8988 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2276 1.3610 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8030 2.1923 -0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2036 0.3181 0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0755 1.4399 1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8227 2.9052 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2235 1.0311 1.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5330 2.3247 0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5508 -1.9792 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4377 -3.5091 0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3088 -2.2175 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9019 0.3095 0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1920 0.5046 -0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8269 -3.3486 -0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7419 -3.0917 -1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1487 0.5784 -1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3477 -0.8044 -2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2091 -0.8858 2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2413 -1.7010 1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5049 -1.7357 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0174 -0.9132 -1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6754 1.3174 1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1916 0.5172 1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9343 1.2841 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9803 0.4613 -2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9914 0.6821 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2354 2.3288 -0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6258 0.5897 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2573 2.6567 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9948 -0.6690 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1106 1.6940 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0623 0.4846 1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6785 2.1943 1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0636 3.9125 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7729 0.5825 2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3261 2.8804 1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 19 2 0 0 0 0 3 20 1 0 0 0 0 3 22 1 0 0 0 0 4 20 2 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > 9164934 > 1 > 2 62 35 13 15 51 25 31 55 50 3 39 41 60 20 26 28 38 9 37 23 48 44 58 32 29 36 18 56 40 14 47 46 22 53 42 12 4 10 6 33 34 49 5 30 27 54 17 19 7 59 11 61 57 45 52 1 24 16 8 43 21 > 31 1 -0.57 12 0.3 13 0.3 14 0.57 15 0.3 16 0.3 17 0.3 18 0.3 19 0.69 2 -0.57 20 0.78 21 0.12 22 0.28 23 -0.15 24 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.43 4 -0.57 46 0.37 49 0.15 5 -0.66 50 0.15 54 0.15 55 0.15 56 0.15 6 -0.66 7 -0.66 8 -0.55 9 0.06 > 10.4 > 7 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 8 donor 6 21 23 24 26 27 28 rings 6 5 7 15 16 17 18 rings 6 6 9 10 11 12 13 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 008BD88600000002 > 65.9521 > 35.522 > 10 15 18260833679346995129 10429389 143 17632010958067357224 10674148 151 18409735063145343300 11181472 205 18408888448114569764 11456790 92 17894624869128470392 11475781 23 18202852058858531836 11578821 258 18053658355846341872 11761917 87 15792558670695512408 12390115 104 18272370871995406887 12539765 74 18411143563421423094 12596602 18 17895480216228339097 12717326 120 10737582578877804712 12838863 1 11891630052627948825 13668630 136 10375867468100857365 13782708 43 11241962677246895052 14211702 104 7997696423680672265 14671636 106 8502651515809251232 14849402 71 17604721091311973292 14931854 50 14045748123133840596 14951699 99 18336831884351574913 15183329 4 14549019845442821189 15188451 53 7997969063983104991 15338160 23 18261116314028783483 15510800 12 10737291212433044729 1577012 14 18410849958402019970 16993089 31 12396560907607074472 16994733 274 18410292527660844656 19377110 9 17095244718103157543 20105231 36 14345786134051704048 2026 5 8214137444294429417 21424621 283 18410014333796554683 21756936 100 18409728491487151791 23389318 12 11600002181245335280 23559900 14 12750943481842242982 23576562 1 15410312468908142641 312425 54 13479405012663086901 3633792 109 18059860546276832270 392239 28 15936415554784470267 397830 11 16226049968582640999 406291 66 8934705696465658797 4093350 32 18410573951720777322 445580 204 18411981364567569464 5104073 3 17821442465319162987 5385378 56 17967245374375138058 54039377 194 10879983693230280941 5718773 13 8574708001254960805 5758199 1 17967816050346574306 5911458 16 18260274057128773164 5937810 71 17346324786801827977 59682541 52 15267060290444078589 636775 72 18341609369105482952 7808743 9 18411697674026180439 96874 4 10592043531490833189 9689198 14 18411144619033499569 > 532.83 25.41 2.69 1.48 16.7 0.13 -0.19 -25.69 -4.29 -3.88 -0.11 0.84 -0.02 -0.88 > 1103.578 > 299.8 > 2 5 10 $$$$